4-(3-methylphenoxy)-1-propan-2-ylpiperidine;(1S,5R)-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane

C24H41N3O — CID 170625369

IUPAC4-(3-methylphenoxy)-1-propan-2-ylpiperidine;(1S,5R)-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane
SMILESCC(C)N1C[C@H]2CC[C@@H](C1)N2.Cc1cccc(OC2CCN(C(C)C)CC2)c1
InChIInChI=1S/C15H23NO.C9H18N2/c1-12(2)16-9-7-14(8-10-16)17-15-6-4-5-13(3)11-15;1-7(2)11-5-8-3-4-9(6-11)10-8/h4-6,11-12,14H,7-10H2,1-3H3;7-10H,3-6H2,1-2H3/t;8-,9+
InChIKeyGPZRWULNXVMJCO-YGAACVALSA-N
MW387.61 g/mol
LogP4.08
Rot. Bonds4

About 4-(3-methylphenoxy)-1-propan-2-ylpiperidine;(1S,5R)-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane

4-(3-methylphenoxy)-1-propan-2-ylpiperidine;(1S,5R)-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane (PubChem CID 170625369) has the molecular formula C24H41N3O and a molecular weight of 387.61 g/mol. Its IUPAC name is 4-(3-methylphenoxy)-1-propan-2-ylpiperidine;(1S,5R)-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name4-(3-methylphenoxy)-1-propan-2-ylpiperidine;(1S,5R)-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane
PubChem CID170625369
Molecular FormulaC24H41N3O
Molecular Weight387.61 g/mol
Exact Mass387.32
IUPAC Name4-(3-methylphenoxy)-1-propan-2-ylpiperidine;(1S,5R)-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane
SMILESCC(C)N1C[C@H]2CC[C@@H](C1)N2.Cc1cccc(OC2CCN(C(C)C)CC2)c1
InChIInChI=1S/C15H23NO.C9H18N2/c1-12(2)16-9-7-14(8-10-16)17-15-6-4-5-13(3)11-15;1-7(2)11-5-8-3-4-9(6-11)10-8/h4-6,11-12,14H,7-10H2,1-3H3;7-10H,3-6H2,1-2H3/t;8-,9+
InChIKeyGPZRWULNXVMJCO-YGAACVALSA-N
XLogP4.08
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.61
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenoxy)-1-propan-2-ylpiperidine;(1S,5R)-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 4-(3-methylphenoxy)-1-propan-2-ylpiperidine;(1S,5R)-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane (CID 170625369) is 4-(3-methylphenoxy)-1-propan-2-ylpiperidine;(1S,5R)-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 4-(3-methylphenoxy)-1-propan-2-ylpiperidine;(1S,5R)-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 4-(3-methylphenoxy)-1-propan-2-ylpiperidine;(1S,5R)-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane is CC(C)N1C[C@H]2CC[C@@H](C1)N2.Cc1cccc(OC2CCN(C(C)C)CC2)c1.
What is the InChIKey of 4-(3-methylphenoxy)-1-propan-2-ylpiperidine;(1S,5R)-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is GPZRWULNXVMJCO-YGAACVALSA-N. The full InChI is InChI=1S/C15H23NO.C9H18N2/c1-12(2)16-9-7-14(8-10-16)17-15-6-4-5-13(3)11-15;1-7(2)11-5-8-3-4-9(6-11)10-8/h4-6,11-12,14H,7-10H2,1-3H3;7-10H,3-6H2,1-2H3/t;8-,9+.
What are the key properties of 4-(3-methylphenoxy)-1-propan-2-ylpiperidine;(1S,5R)-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane?
4-(3-methylphenoxy)-1-propan-2-ylpiperidine;(1S,5R)-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 387.61 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenoxy)-1-propan-2-ylpiperidine;(1S,5R)-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 170625369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).